4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid

C20H16FNO4 — CID 1312853

IUPAC4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16FNO4/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(23)24)22(18)16-7-3-14(4-8-16)20(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26)
InChIKeyBZNFNTHXWWSLHN-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.00
Rot. Bonds6

About 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid

4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid (PubChem CID 1312853) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid
PubChem CID1312853
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16FNO4/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(23)24)22(18)16-7-3-14(4-8-16)20(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26)
InChIKeyBZNFNTHXWWSLHN-UHFFFAOYSA-N
XLogP4.00
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid (CID 1312853) is 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid is O=C(O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is BZNFNTHXWWSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(23)24)22(18)16-7-3-14(4-8-16)20(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid?
4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 353.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1312853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).